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In recent times, newly unveiled 2D materials exhibiting exceptional characteristics, such as MBenes and MXenes, have gained widespread application across diverse domains, encompassing electronic devices, catalysis, energy storage, sensors, and various others. Nonetheless, numerous technical bottlenecks persist in the development of high‐performance, structurally flexible, and adjustable electronic device materials. Research investigations have demonstrated that 2D van der Waals superlattices (vdW SLs) structures comprising materials exhibit exceptional electrical, mechanical, and optical properties. In this work, the advantages of both materials are combined and compose the vdW SLs structure of MBenes and MXenes, thus obtaining materials with excellent electronic properties. Furthermore, it integrates machine learning (ML) with first‐principles methods to forecast the electrical properties of MBene/MXene superlattice materials. Initially, various configurations of MBene/MXene superlattice materials are explored, revealing that distinct stacking methods exert significant influence on the electronic structure of MBene/MXene materials. Specifically, the BABA‐type stacking of CrB (layer A) and Co2CO2 MXene (layer B) is most stable configureation. Subsequently, multiple descriptors of the structure are constructed to predict the density of states of vdW SLs through the employment of ML techniques. The best model achieves a mean absolute error (MAE) as low as 0.147 eV. [ABSTRACT FROM AUTHOR]

Layered metal composites have been widely used in various industries fields because of their excellent properties and are responsible for mechanical behavior of materials. This paper focuses on analyzing the deformation mechanism of the (110) interface under different loading states by MD. The results show that there are two yield points in the stress–strain curve under both Z- and Y-axis loading states. The first yield is the nucleation of dislocations at the interface, meantime the slip of dislocations and the extension of stacking faults begin at the Al layer. The second one, the dislocation passes through the interface, nucleates and emits toward the Cu layer at the interface, leading to a stress mutation. It is worth noting that during the stable rheological stage, the deformation mechanisms vary under different loading directions. Under Y-axis tensile loading, the phase transformation of FCC–HCP is present due to the interaction of dislocation movement and stacking fault. On the contrary, there are two twin paths A and B, improving the strength, during Z-axis compression loading. For other loading modes, there are three zones, namely the elastic stage, the release of energy, and strain hardening and dynamic softening. The interface plays the role of nucleation, annihilation and penetration of dislocations, and this interface-dislocation mechanism is reflected in the whole stage of plastic deformation. The results have an insight into the design and control in heterointerface. [ABSTRACT FROM AUTHOR]

For precipitation-strengthened Al alloys, the interfacial segregation behavior of alloying elements plays an important role in controlling the effectiveness of precipitation strengthening. In this work, the adhesion work (Wad) and interfacial energy (γ) of the η(0001)/Al(111) interface were studied to gain an insight into the interface properties between the precipitate η and the Al matrix. Additionally, we examined the impact of the segregation behavior of alloyed elements on the bonding strength of the interface. The computed values for Wad and interfacial energies indicated that the T6S3 terminated configuration represents the interfacial structure with the highest stability across all models analyzed. Focusing on the T6S3 interface, the assessed segregated energies (Eseg) disclose that the segregation ability of elements from strong to weak exhibits the order of Ti > Sc > Zr > Y > Ta > Nb > Lu > Hf > Mo > V > W, while Cr and Mn elements are not easy to segregate at the interface. Sc, Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, and Ta preferentially occupy Al atoms, whereas Y and Lu predominantly inhabit Mg atoms. Relative to the clean interface, the electron cloud enrichment at the interface after alloying element X (Zr, Sc, Ti, W, Hf, Mn, Y, Lu and V) doping is weakened, and the ion interaction among interface atoms is enhanced. After doping alloying element X (Nb, Mo, Ta, and Cr), the degree of electron cloud enrichment at the interface is obviously enhanced, and the covalent interaction among interface atoms is enhanced. This suggests that the introduction of alloyed elements through doping can augment the bond strength at the interface between the precipitated phase and matrix, thereby reinforcing the strength and toughness of 7xxx series alloys. [ABSTRACT FROM AUTHOR]